Mrv1652306031608292D          

 15 16  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002    2.6278    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538    2.6278    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044705

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC1=CC=C(C=C1)C1CC1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C11H10Cl2O2/c1-7(14)15-9-4-2-8(3-5-9)10-6-11(10,12)13/h2-5,10H,6H2,1H3

> <INCHI_KEY>
KOJAPEXFANADPV-UHFFFAOYSA-N

> <FORMULA>
C11H10Cl2O2

> <MOLECULAR_WEIGHT>
245.1

> <EXACT_MASS>
244.005785

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
23.311136560869215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,2-dichlorocyclopropyl)phenyl acetate

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
2.907805061333333

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.141122478812999

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
59.8796

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,2-dichlorocyclopropyl)phenyl acetate

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-(2,2-dichlorocyclopropyl)phenyl acetate

> <CAS>
144900-34-5

$$$$